This presents a molecular mechanics force field (FF) extending the AMBER FF
to bioorganic small molecules of pharmaceutical interest. The presented
parm@Frosst FF enables the simulation of biomolecules (enzymes, DNA,
peptides, etc.) in the presence of complex organic molecules such as
inhibitor and cofactors. As such it can be used as a small-molecule
supplement to the AMBER parm9x or ffxx biomolecular force fields, as an
alternative to e.g. gaff. The development took place at Merck Frosst Canada,
a subsidiary of Merck & Co, between 1992 and 2010 in the context of
numerous drug-discovery projects. As a result, parm@Frosst, when used to
extend one of the "standard" AMBER force fields such as ff99sb,
could successfully parameterize approximately 85% of the Merck corporate
collection (of small molecules) in 2009 (personal communication to CIB from
V. Hornak).
Merck & Co generously cleared this material to be released to the
scientific community.
John Irwin and Brian Schoichet generously permitted us to use a fraction of
the ZINC dataset (zinc.docking.org).
This data repository contains enough information to 1) implement the
parm@Frosst force field and validate the implementation 2) validate the atom
and bond typing of an implementation of the AM1BCC charge model as
originally published.

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